ChemSpider 2D Image | 1H-Benzoimidazole, 1-(2-methylbenzyl)-2-p-tolyloxymethyl- | C23H22N2O

1H-Benzoimidazole, 1-(2-methylbenzyl)-2-p-tolyloxymethyl-

  • Molecular FormulaC23H22N2O
  • Average mass342.434 Da
  • Monoisotopic mass342.173218 Da
  • ChemSpider ID618704

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(2-Methylbenzyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Methylbenzyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Méthylbenzyl)-2-[(4-méthylphénoxy)méthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 2-[(4-methylphenoxy)methyl]-1-[(2-methylphenyl)methyl]- [ACD/Index Name]
1H-Benzoimidazole, 1-(2-methylbenzyl)-2-p-tolyloxymethyl-
1-(2-methylbenzyl)-2-((p-tolyloxy)methyl)-1H-benzo[d]imidazole
1-(2-Methyl-benzyl)-2-p-tolyloxymethyl-1H-benzoimidazole
2-[(4-methylphenoxy)methyl]-1-[(2-methylphenyl)methyl]-1H-1,3-benzodiazole
2-[(4-methylphenoxy)methyl]-1-[(2-methylphenyl)methyl]benzimidazole
4-methyl-1-({1-[(2-methylphenyl)methyl]benzimidazol-2-yl}methoxy)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2931/0123368 [DBID]
ZINC00099113 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 559.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 291.9±28.7 °C
Index of Refraction: 1.605
Molar Refractivity: 106.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 10814.02
ACD/KOC (pH 5.5): 25831.52
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12384.55
ACD/KOC (pH 7.4): 29583.06
Polar Surface Area: 27 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 308.9±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-011  (Modified Grain method)
    Subcooled liquid VP: 8.04E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02483
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032222 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -6.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8258
   Biowin2 (Non-Linear Model)     :   0.8247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2346  (months      )
   Biowin4 (Primary Survey Model) :   3.2937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0413
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8893
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07E-006 Pa (8.04E-009 mm Hg)
  Log Koa (Koawin est  ): 13.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8 
       Octanol/air (Koa) model:  3.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.9204 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.888E+005
      Log Koc:  5.770 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.207 (BCF = 1.611e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.952E+005  hours   (1.23E+004 days)
    Half-Life from Model Lake : 3.221E+006  hours   (1.342E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0197          1.99         1000       
   Water     2.1             1.44e+003    1000       
   Soil      34.5            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 4.33e+003 hr

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